(2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H21ClN4O4 — CID 165176206

IUPAC(2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ncc3c(NC4CCCC4)cc(Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21ClN4O4/c17-12-5-9(19-8-3-1-2-4-8)10-6-18-16(21(10)20-12)15-14(24)13(23)11(7-22)25-15/h5-6,8,11,13-15,19,22-24H,1-4,7H2/t11-,13-,14-,15-/m1/s1
InChIKeyGGMZNKAKPUIRJU-NMFUWQPSSA-N
MW368.82 g/mol
LogP0.89
Rot. Bonds4

About (2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 165176206) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID165176206
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Name(2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ncc3c(NC4CCCC4)cc(Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21ClN4O4/c17-12-5-9(19-8-3-1-2-4-8)10-6-18-16(21(10)20-12)15-14(24)13(23)11(7-22)25-15/h5-6,8,11,13-15,19,22-24H,1-4,7H2/t11-,13-,14-,15-/m1/s1
InChIKeyGGMZNKAKPUIRJU-NMFUWQPSSA-N
XLogP0.89
TPSA112.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 165176214
(2R,4S,5R)-2-[5-chloro-7-(cyclopentylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162472616
(3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155228153
(2R,4S,5R)-2-[5-chloro-7-(cyclobutylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162472540
(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 162488766
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
N-[6-chloro-4-(cyclohexylamino)-3-pyridinyl]hydroxylamine
CID 129270998
(2R,3R,4S,5R)-2-(2-bromo-1,3-thiazol-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 100938522
[[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 165176223
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 165176206) is (2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](c2ncc3c(NC4CCCC4)cc(Cl)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GGMZNKAKPUIRJU-NMFUWQPSSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c17-12-5-9(19-8-3-1-2-4-8)10-6-18-16(21(10)20-12)15-14(24)13(23)11(7-22)25-15/h5-6,8,11,13-15,19,22-24H,1-4,7H2/t11-,13-,14-,15-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 368.82 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 165176206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).